MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

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gradients with ghost atoms for cfour and nwchem #364

Closed loriab closed 2 years ago

loriab commented 2 years ago

Description

Changelog description

[x] Expand the Xenon hack so that Cfour can run and harvest gradient jobs when molecule has ghost atoms.
[x] Allow geometry__autosym keyword for NWChem. NWChem has a loose symmetrizer that can change the working geometry slightly more than QCEngine expects. Now that can be dialed back.
[x] Test gradients with ghosts for Cfour (newly works), NWChem (newly matches), GAMESS (already skipped even for energies), and Psi4 (already worked).

Status

[x] Code base linted
[x] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #364 (d738623) into master (d738623) will not change coverage. The diff coverage is n/a.

:exclamation: Current head d738623 differs from pull request most recent head f9854b2. Consider uploading reports for the commit f9854b2 to get more accurate results